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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:46:29 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038455

Secondary Accession Numbers

HMDB38455

Metabolite Identification

Common Name

Kaempferide 7-glucoside

Description

Kaempferide 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferide 7-glucoside has been detected, but not quantified in, fruits and herbs and spices. This could make kaempferide 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferide 7-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241219562D          

 33 36  0  0  0  0            999 V2000
    2.1417    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    2.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3792    2.6181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7917    1.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3792    1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5542    1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1417    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    3.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0038455
     RDKit          3D
Kaempferide 7-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    9.3710   -0.2916   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3186   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.2195   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.2618   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.1669   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -0.0263    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.0684    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0187    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.0902    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.0315    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.1012    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    0.0327   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.0874    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354   -1.0810   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.8190   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4703   -2.1099    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8361   -1.7741   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -0.1097   -1.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3371    0.3758   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    0.9780   -1.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264    0.6439   -2.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    1.3010   -0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1066    1.9903    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    0.2367    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3016    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.4387    4.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.2276    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    0.2842    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.4084    4.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.2023    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.2664    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    0.0153    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -0.0826   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.6424   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -1.1970   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107   -0.3755   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -0.3687   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.2018   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.0761   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.2017    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1705    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -2.4987    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -2.8544   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -1.4101    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.7951   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478   -0.3047   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    1.8957   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.4971   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    2.0129   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.9338    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2996    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.4921    4.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.3625    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.1227    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -0.0471    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  2  0
 27  9  1  0
 22 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 13 40  1  1
 15 41  1  1
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  6
 23 50  1  0
 24 51  1  0
 26 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

  Mrv0541 02241219562D          

 33 36  0  0  0  0            999 V2000
    2.1417    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    2.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3792    2.6181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7917    1.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3792    1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5542    1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1417    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    3.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038455

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1

> <INCHI_KEY>
XJQKYCNSLNPXDD-XMHBHJPISA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10866999179932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.3376907483333338

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.849400775034969

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169219732210955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
111.50799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038455
     RDKit          3D
Kaempferide 7-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    9.3710   -0.2916   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3186   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.2195   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.2618   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.1669   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -0.0263    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.0684    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0187    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.0902    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.0315    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.1012    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    0.0327   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.0874    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354   -1.0810   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.8190   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4703   -2.1099    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8361   -1.7741   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -0.1097   -1.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3371    0.3758   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    0.9780   -1.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264    0.6439   -2.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    1.3010   -0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1066    1.9903    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    0.2367    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3016    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.4387    4.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.2276    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    0.2842    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.4084    4.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.2023    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.2664    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    0.0153    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -0.0826   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.6424   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -1.1970   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107   -0.3755   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -0.3687   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.2018   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.0761   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.2017    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1705    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -2.4987    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -2.8544   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -1.4101    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.7951   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478   -0.3047   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    1.8957   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.4971   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    2.0129   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.9338    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2996    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.4921    4.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.3625    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.1227    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -0.0471    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  2  0
 27  9  1  0
 22 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 13 40  1  1
 15 41  1  1
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  6
 23 50  1  0
 24 51  1  0
 26 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.998   0.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.332   0.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.666   0.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.666   2.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.332   3.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.998   2.425   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.332  -3.731   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.332  -2.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -1.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333  -2.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -1.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.333   0.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   0.116   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.332   0.886   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.666   0.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.666  -1.422   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.998  -2.192   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.333  -3.731   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.997   3.195   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.331   2.425   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.998   3.554   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.768   4.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.308   4.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.078   3.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.308   2.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.768   2.220   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.998   0.886   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.078   0.886   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.618   3.554   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.078   6.221   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.998   6.221   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.768   7.555   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17                                                            
CONECT   19   10                                                            
CONECT   20    4   21                                                       
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   12   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0038455
HETATM    1  C1  UNL     1       9.371  -0.292  -1.965  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.035  -0.319  -2.365  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.954  -0.220  -1.503  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.690  -0.262  -2.045  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.626  -0.167  -1.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.752  -0.026   0.168  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.521   0.068   0.964  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.367   0.019   0.316  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.196   0.090   0.887  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.036   0.031   0.146  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.239   0.101   0.685  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.313   0.033  -0.142  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.630   0.087   0.224  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.335  -1.081  -0.105  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.697  -0.819  -0.146  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.470  -2.110   0.019  1.00  0.00           C  
HETATM   17  O5  UNL     1      -7.836  -1.774  -0.032  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.029  -0.110  -1.418  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.337   0.376  -1.437  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.018   0.978  -1.656  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.126   0.644  -2.683  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.308   1.301  -0.388  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.107   1.990   0.502  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.330   0.237   2.038  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.183   0.302   2.838  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.249   0.439   4.212  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.061   0.228   2.253  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.229   0.284   2.972  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.169   0.408   4.215  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.462   0.202   2.305  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.594   0.266   3.095  1.00  0.00           O  
HETATM   32  C21 UNL     1       6.001   0.015   0.703  1.00  0.00           C  
HETATM   33  C22 UNL     1       7.106  -0.083  -0.145  1.00  0.00           C  
HETATM   34  H1  UNL     1       9.558   0.642  -1.394  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.555  -1.197  -1.322  1.00  0.00           H  
HETATM   36  H3  UNL     1      10.011  -0.375  -2.856  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.513  -0.369  -3.111  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.616  -0.202  -1.667  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.107  -0.076  -0.929  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.749   0.202   1.310  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.935  -0.171   0.720  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.284  -2.499   1.038  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.225  -2.854  -0.757  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.167  -1.410   0.808  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.964  -0.795  -2.312  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.948  -0.305  -1.848  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.553   1.896  -2.036  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.703   1.497  -2.967  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.476   2.013  -0.655  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.787   1.934   1.437  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.269   0.300   2.551  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.170   0.492   4.632  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.650   0.362   4.070  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.170   0.123   1.771  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.088  -0.047   0.303  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   32
CONECT    7    8   30   30
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   39
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   22   40
CONECT   14   15
CONECT   15   16   18   41
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   53
CONECT   32   33   33   54
CONECT   33   55
END

HMDB0038455
     RDKit          3D
Kaempferide 7-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    9.3710   -0.2916   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.3186   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.2195   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.2618   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.1669   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -0.0263    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.0684    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0187    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.0902    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.0315    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.1012    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    0.0327   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.0874    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354   -1.0810   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.8190   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4703   -2.1099    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8361   -1.7741   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -0.1097   -1.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3371    0.3758   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    0.9780   -1.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1264    0.6439   -2.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    1.3010   -0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1066    1.9903    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    0.2367    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3016    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.4387    4.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.2276    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    0.2842    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.4084    4.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    0.2023    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.2664    3.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    0.0153    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -0.0826   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5582    0.6424   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -1.1970   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107   -0.3755   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -0.3687   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.2018   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.0761   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.2017    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1705    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -2.4987    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -2.8544   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -1.4101    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.7951   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478   -0.3047   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    1.8957   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.4971   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    2.0129   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.9338    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2996    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.4921    4.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.3625    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.1227    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -0.0471    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  2  0
 27  9  1  0
 22 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 10 39  1  0
 13 40  1  1
 15 41  1  1
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  6
 23 50  1  0
 24 51  1  0
 26 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mumenin	HMDB

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

3,5-dihydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3,5-dihydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

16290-08-7

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1

InChI Key

XJQKYCNSLNPXDD-XMHBHJPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038455)
Cytoplasm (HMDB: HMDB0038455)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038455)

Source

Exogenous

Exogenous (HMDB: HMDB0038455)

Food

Food (HMDB: HMDB0038455)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038455)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038455)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	312 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.51 m³·mol⁻¹	ChemAxon
Polarizability	45.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.557	31661259
DarkChem	[M-H]-	201.463	31661259
DeepCCS	[M+H]+	196.402	30932474
DeepCCS	[M-H]-	194.577	30932474
DeepCCS	[M-2H]-	227.82	30932474
DeepCCS	[M+Na]+	202.008	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	204.9	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferide 7-glucoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	5083.8	Standard polar	33892256
Kaempferide 7-glucoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	4208.8	Standard non polar	33892256
Kaempferide 7-glucoside	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O	4416.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferide 7-glucoside,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4173.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4193.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4186.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4199.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4217.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4264.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	3993.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4043.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4057.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4093.6	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4071.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4095.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4093.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4011.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4009.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4020.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4112.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4069.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4046.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4063.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4092.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	3920.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3983.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3955.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3989.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	3971.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3957.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3955.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3964.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #17	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3954.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #18	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3982.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #19	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3995.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3885.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #20	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3996.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3911.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	3958.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3898.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3904.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	3980.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3924.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3979.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3857.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3924.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3937.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3909.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3937.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3909.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3937.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3876.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	3900.6	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3861.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3877.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3901.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3888.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3916.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,4TMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3916.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3880.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3874.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3875.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3872.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3896.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,5TMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3915.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,6TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3882.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4437.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4471.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4458.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4461.6	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #5	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4476.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,1TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4518.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4518.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #10	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4529.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4542.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4612.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4557.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4609.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4606.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4531.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4521.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4529.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4628.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4551.9	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #7	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4536.6	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #8	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4553.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,2TBDMS,isomer #9	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4612.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4626.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #10	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4726.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #11	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4656.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #12	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4673.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #13	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4725.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #14	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4651.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #15	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4714.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #16	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4730.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #17	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4665.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #18	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4717.7	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #19	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4730.2	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4596.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #20	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4736.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4619.1	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4706.4	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #5	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4611.3	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #6	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4622.5	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #7	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4732.8	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #8	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4632.0	Semi standard non polar	33892256
Kaempferide 7-glucoside,3TBDMS,isomer #9	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4727.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferide 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gv-9303600000-8f77f5aaa779d9951a81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferide 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3331029000-0ce75416f8d5a31fe35e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferide 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 10V, Positive-QTOF	splash10-0w29-0108900000-8071dfd4931ee75670ab	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 20V, Positive-QTOF	splash10-0udi-0129100000-049dc4befd092a5eda08	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 40V, Positive-QTOF	splash10-0f79-3594000000-5721a27946f8bafdf8b7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 10V, Negative-QTOF	splash10-03dj-1151900000-9023f5bd11e2b814d3cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 20V, Negative-QTOF	splash10-000t-1190200000-2e124e505db8cc84e408	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 40V, Negative-QTOF	splash10-001j-2190000000-99ecfbdab4630dd5fa4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 10V, Positive-QTOF	splash10-0w29-0009400000-d5b873145e46607ab320	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 20V, Positive-QTOF	splash10-0udi-0009100000-a33858aa7f37ba56e07a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-b8f5a5ec841bab199ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 20V, Negative-QTOF	splash10-03dj-0050900000-86116e5f50a44fefc4ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 7-glucoside 40V, Negative-QTOF	splash10-0002-0090100000-3ffd54fbca9df2da3215	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017814

KNApSAcK ID

C00005290

Chemspider ID

30777253

KEGG Compound ID

Not Available

BioCyc ID

CPD-14971

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657201

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferide 7-glucoside (HMDB0038455)

MOL for HMDB0038455 (Kaempferide 7-glucoside)

3D MOL for HMDB0038455 (Kaempferide 7-glucoside)

3D SDF for HMDB0038455 (Kaempferide 7-glucoside)

3D-SDF for HMDB0038455 (Kaempferide 7-glucoside)

PDB for HMDB0038455 (Kaempferide 7-glucoside)

3D PDB for HMDB0038455 (Kaempferide 7-glucoside)

SMILES for HMDB0038455 (Kaempferide 7-glucoside)

INCHI for HMDB0038455 (Kaempferide 7-glucoside)

Structure for HMDB0038455 (Kaempferide 7-glucoside)

3D Structure for HMDB0038455 (Kaempferide 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra